4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one

C11H18N4O — CID 136902421

IUPAC4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESNC1CCC(CNc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H18N4O/c12-9-3-1-8(2-4-9)6-13-10-5-11(16)15-7-14-10/h5,7-9H,1-4,6,12H2,(H2,13,14,15,16)
InChIKeyVOKGLKUQXXWTOL-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.70
Rot. Bonds3

About 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one

4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136902421) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136902421
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESNC1CCC(CNc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H18N4O/c12-9-3-1-8(2-4-9)6-13-10-5-11(16)15-7-14-10/h5,7-9H,1-4,6,12H2,(H2,13,14,15,16)
InChIKeyVOKGLKUQXXWTOL-UHFFFAOYSA-N
XLogP0.70
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136902421) is 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one is NC1CCC(CNc2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is VOKGLKUQXXWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c12-9-3-1-8(2-4-9)6-13-10-5-11(16)15-7-14-10/h5,7-9H,1-4,6,12H2,(H2,13,14,15,16).
What are the key properties of 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one?
4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 222.29 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136902421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).